CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107018_p0_t1 (7453)

Formula C₂₆H₃₄BrN₄O₃

MW 530.48

InChIKey ZUXIXEZANWTFBW-MFCYHGSNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.3

logP 5.1151

PSA 71.8

MR 147.641

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.02105

PM7_Total_Energy_ev -5495.98603

PM7_Electronic_Energy_ev -52102.01178

PM7_Dipole_Debye 2.25408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.196

PM7_LUMO_Energy_ev -3.469

PM7_COSMO_Area_square_ang 492.83

PM7_COSMO_Volue_cubic_ang 604.37

PM7_Electron_Affinity_ev 3.469

PM7_Ionization_Energy_ev 11.196

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -7.3325

PM7_Electronigativity_ev 7.3325

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 6.958141096156335

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(1-oxo-3-pyridyl)methanone

SMILES c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4cccn(=O)c4)C)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1cccn(=O)c1

InChI 1/C26H33BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/p+1/fC26H34BrN4O3/h30H/q+1

InChI_3D 1S/C26H33BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/p+1/b28-24+

AuxInfo 1/1/N:25,24,26,7,8,1,2,3,4,16,17,14,15,10,20,21,18,19,9,5,22,11,6,12,13,23,34,27,29,30,28,31,32,33/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/CRV:31.5/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s8d9;s5;s11;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s23;;s25;w12;s9d10;s13s18s19;s20s21s23;d13;d28;s26s27;s6;s1;s2;s3;s4;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:11.8037,2.1186,0;10.4719,3.2306,0;12.4479,2.8903,0;11.1161,4.0022,0;10.8189,2.2927,0;12.1074,3.836,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;10.178,1.5251,0;2.3818,-.3797,0;4.9925,.1217,0;4.1272,1.6255,0;7.5885,2.326,0;8.4583,.8248,0;4.1212,-.3796,0;3.2559,1.1242,0;6.7187,1.8221,0;7.5885,.3209,0;8.4539,1.8248,0;4.991,1.1217,0;5.5935,2.7647,0;12.1962,-1.4627,0;11.8519,-.5238,0;10.5223,.5863,0;0,2.0104,0;3.2485,.119,0;6.7143,.817,0;2.3803,-1.3797,0;0,3.0104,0;11.5076,.415,0;12.7483,4.6036,0;11.9752,1.649,0;9.9791,3.3155,0;12.9403,2.8032,0;10.9426,4.4711,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.3012,1.7514,0;5.4849,.2088,0;5.1633,-.3482,0;3.8067,2.0093,0;4.4499,2.0074,0;7.9101,2.7089,0;7.2669,2.7089,0;8.6304,.3553,0;8.9504,.9133,0;4.4428,-.7625,0;3.8008,-.7635,0;2.763,1.04,0;3.0865,1.5946,0;6.548,2.2921,0;6.2261,1.7365,0;7.2692,-.0639,0;7.9112,-.061,0;8.6246,2.2947,0;5.1241,2.9369,0;6.063,2.5926,0;5.7657,3.2342,0;12.6656,-1.2905,0;11.7268,-1.6348,0;12.3684,-1.9321,0;11.3825,-.696,0;12.3213,-.3517,0;6.5449,.3466,0;

Duplicates CHEMBL107018_p0_t1;CHEMBL107018_p7_t0;CHEMBL107018_p7_t1;CHEMBL140922_p0_t1;CHEMBL140922_p7_t0;CHEMBL140922_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t1.sdf

Formula	C₂₆H₃₄BrN₄O₃
MW	530.48
InChIKey	ZUXIXEZANWTFBW-MFCYHGSNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.3
logP	5.1151
PSA	71.8
MR	147.641
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.02105
PM7_Total_Energy_ev	-5495.98603
PM7_Electronic_Energy_ev	-52102.01178
PM7_Dipole_Debye	2.25408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.196
PM7_LUMO_Energy_ev	-3.469
PM7_COSMO_Area_square_ang	492.83
PM7_COSMO_Volue_cubic_ang	604.37
PM7_Electron_Affinity_ev	3.469
PM7_Ionization_Energy_ev	11.196
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-7.3325
PM7_Electronigativity_ev	7.3325
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	6.958141096156335
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(1-oxo-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4cccn(=O)c4)C)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1cccn(=O)c1
InChI	1/C26H33BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/p+1/fC26H34BrN4O3/h30H/q+1
InChI_3D	1S/C26H33BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/p+1/b28-24+
AuxInfo	1/1/N:25,24,26,7,8,1,2,3,4,16,17,14,15,10,20,21,18,19,9,5,22,11,6,12,13,23,34,27,29,30,28,31,32,33/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/CRV:31.5/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;s8d9;s5;s11;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s23;;s25;w12;s9d10;s13s18s19;s20s21s23;d13;d28;s26s27;s6;s1;s2;s3;s4;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:11.8037,2.1186,0;10.4719,3.2306,0;12.4479,2.8903,0;11.1161,4.0022,0;10.8189,2.2927,0;12.1074,3.836,0;-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;10.178,1.5251,0;2.3818,-.3797,0;4.9925,.1217,0;4.1272,1.6255,0;7.5885,2.326,0;8.4583,.8248,0;4.1212,-.3796,0;3.2559,1.1242,0;6.7187,1.8221,0;7.5885,.3209,0;8.4539,1.8248,0;4.991,1.1217,0;5.5935,2.7647,0;12.1962,-1.4627,0;11.8519,-.5238,0;10.5223,.5863,0;0,2.0104,0;3.2485,.119,0;6.7143,.817,0;2.3803,-1.3797,0;0,3.0104,0;11.5076,.415,0;12.7483,4.6036,0;11.9752,1.649,0;9.9791,3.3155,0;12.9403,2.8032,0;10.9426,4.4711,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.3012,1.7514,0;5.4849,.2088,0;5.1633,-.3482,0;3.8067,2.0093,0;4.4499,2.0074,0;7.9101,2.7089,0;7.2669,2.7089,0;8.6304,.3553,0;8.9504,.9133,0;4.4428,-.7625,0;3.8008,-.7635,0;2.763,1.04,0;3.0865,1.5946,0;6.548,2.2921,0;6.2261,1.7365,0;7.2692,-.0639,0;7.9112,-.061,0;8.6246,2.2947,0;5.1241,2.9369,0;6.063,2.5926,0;5.7657,3.2342,0;12.6656,-1.2905,0;11.7268,-1.6348,0;12.3684,-1.9321,0;11.3825,-.696,0;12.3213,-.3517,0;6.5449,.3466,0;
Duplicates	CHEMBL107018_p0_t1;CHEMBL107018_p7_t0;CHEMBL107018_p7_t1;CHEMBL140922_p0_t1;CHEMBL140922_p7_t0;CHEMBL140922_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t1.sdf